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I would like to obtain the bisection orbitals of liquid water at the ground state computed with PBE0.
In order to speed up hybrid functional calculation, I use the blHF and btHF parameters. My input as below.
My question is: why I do not see the 'localization' information of the bisection orbitals in the output file?

Hi Linh,
I will try to reproduce the problem using your input script.
In the meantime, note the following:
Using blHF = 5 5 5, is likely to be extremely costly, and will probably not provide any improvement for a moderate-sized system (e.g. H2O_64). Note that blHF is the number of levels used in the bisection. At blHF = 2 2 2, the cell is split into 4x4x4 subdomains. At blHF = 3 3 3, the cell is split into 8x8x8 subdomains. It is unlikely that anything can be gained in a moderate-sized system, by going beyond blHF = 3 3 3.

Here are a few suggestions:
- Since "set nrowmax" erases all information when it reshapes the process grid, it is best to put it as the first command used.
- "set net_charge 0" is not necessary (0 is the default) unless you have changed it before.
- When computing PBE0 wave functions from scratch, it is more efficient to first compute PBE wave functions, then switch to PBE0 and do additional iterations.
- For water, I would recommend a cutoff of 85 Ry. The value 40 Ry is likely too small for accurate results.
- Using "set wf_diag T" before saving the wave functions will not do anything. You need to run at least once in order for the eigenvectors to be computed. (use e.g. "run 0").